methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate

C31H28FN5O4 — CID 157407725

IUPACmethyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(F)c2CCC(=O)c2cn(Cc3cn4cc(C5CC5)ccc4n3)nn2)cc1
InChIInChI=1S/C31H28FN5O4/c1-40-28-13-11-24(20-5-7-21(8-6-20)31(39)41-2)25(30(28)32)10-12-27(38)26-18-37(35-34-26)17-23-16-36-15-22(19-3-4-19)9-14-29(36)33-23/h5-9,11,13-16,18-19H,3-4,10,12,17H2,1-2H3
InChIKeyPOFRZLDCWSCWCN-UHFFFAOYSA-N
MW553.59 g/mol
LogP5.27
Rot. Bonds10

About methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate

methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate (PubChem CID 157407725) has the molecular formula C31H28FN5O4 and a molecular weight of 553.59 g/mol. Its IUPAC name is methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate
PubChem CID157407725
Molecular FormulaC31H28FN5O4
Molecular Weight553.59 g/mol
Exact Mass553.21
IUPAC Namemethyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(F)c2CCC(=O)c2cn(Cc3cn4cc(C5CC5)ccc4n3)nn2)cc1
InChIInChI=1S/C31H28FN5O4/c1-40-28-13-11-24(20-5-7-21(8-6-20)31(39)41-2)25(30(28)32)10-12-27(38)26-18-37(35-34-26)17-23-16-36-15-22(19-3-4-19)9-14-29(36)33-23/h5-9,11,13-16,18-19H,3-4,10,12,17H2,1-2H3
InChIKeyPOFRZLDCWSCWCN-UHFFFAOYSA-N
XLogP5.27
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate?
The IUPAC name of methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate (CID 157407725) is methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate is COC(=O)c1ccc(-c2ccc(OC)c(F)c2CCC(=O)c2cn(Cc3cn4cc(C5CC5)ccc4n3)nn2)cc1.
What is the InChIKey of methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate?
The InChIKey is POFRZLDCWSCWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O4/c1-40-28-13-11-24(20-5-7-21(8-6-20)31(39)41-2)25(30(28)32)10-12-27(38)26-18-37(35-34-26)17-23-16-36-15-22(19-3-4-19)9-14-29(36)33-23/h5-9,11,13-16,18-19H,3-4,10,12,17H2,1-2H3.
What are the key properties of methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate?
methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate has a molecular weight of 553.59 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoate is sourced from PubChem (CID 157407725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).